[2-methoxy-1-(pyridin-2-yl)ethyl](methyl){[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 359313
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1(nccc1)Cc1c(CN(C(c2ncccc2)COC)C)cccc1
• Canonical SMILES: COCC(c1ccccn1)N(Cc1ccccc1Cn1cccn1)C
• InChI: InChI=1S/C20H24N4O/c1-23(20(16-25-2)19-10-5-6-11-21-19)14-17-8-3-4-9-18(17)15-24-13-7-12-22-24/h3-13,20H,14-16H2,1-2H3
• InChIKey: PQESONYWUYFEOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl){[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl){[2-(pyrazol-1-ylmethyl)phenyl]methyl}amine
• 别名: (2-methoxy-1-pyridin-2-ylethyl)methyl[2-(1H-pyrazol-1-ylmethyl)benzyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2337437
• LogD (pH = 7.4): 2.6502178
• Log P: 2.820229
• 摩尔折射率: 110.839 cm^3
• 极化性: 38.61714 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -0.53
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8